(1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

C9H16O3 — CID 12015990

IUPAC(1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESC[C@H]1[C@H]2CO[C@H](O2)C(C)(C)[C@H]1O
InChIInChI=1S/C9H16O3/c1-5-6-4-11-8(12-6)9(2,3)7(5)10/h5-8,10H,4H2,1-3H3/t5-,6+,7-,8+/m0/s1
InChIKeyJJLKCNOZMFFMNT-FKSUSPILSA-N
MW172.22 g/mol
LogP0.76
Rot. Bonds

About (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 12015990) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID12015990
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESC[C@H]1[C@H]2CO[C@H](O2)C(C)(C)[C@H]1O
InChIInChI=1S/C9H16O3/c1-5-6-4-11-8(12-6)9(2,3)7(5)10/h5-8,10H,4H2,1-3H3/t5-,6+,7-,8+/m0/s1
InChIKeyJJLKCNOZMFFMNT-FKSUSPILSA-N
XLogP0.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

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CID 177073294
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CID 177073297
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CID 13874739
CID 13874739
CID 129758449
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CID 134986779
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CID 177699112

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 12015990) is (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is C[C@H]1[C@H]2CO[C@H](O2)C(C)(C)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is JJLKCNOZMFFMNT-FKSUSPILSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-6-4-11-8(12-6)9(2,3)7(5)10/h5-8,10H,4H2,1-3H3/t5-,6+,7-,8+/m0/s1.
What are the key properties of (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 172.22 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-2,4,4-trimethyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 12015990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).